[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H21NO5 — CID 8727451

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1C
InChIInChI=1S/C21H21NO5/c1-13-8-9-16(12-14(13)2)20(24)15(3)26-19(23)10-11-22-17-6-4-5-7-18(17)27-21(22)25/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyYTBDHWLYELIGDM-HNNXBMFYSA-N
MW367.40 g/mol
LogP3.42
Rot. Bonds6

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8727451) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8727451
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1C
InChIInChI=1S/C21H21NO5/c1-13-8-9-16(12-14(13)2)20(24)15(3)26-19(23)10-11-22-17-6-4-5-7-18(17)27-21(22)25/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyYTBDHWLYELIGDM-HNNXBMFYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819502
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400857
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819821
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727408
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8727451) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(C(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is YTBDHWLYELIGDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-8-9-16(12-14(13)2)20(24)15(3)26-19(23)10-11-22-17-6-4-5-7-18(17)27-21(22)25/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 367.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8727451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).